3-{1-methyl-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 517455
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12c(nc([nH]2)c2sc(cc2)C2OCCC2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(s1)C1CCCO1)c1cccnc1
• InChI: InChI=1S/C18H17N5OS/c1-23-18-16(15(22-23)11-4-2-8-19-10-11)20-17(21-18)14-7-6-13(25-14)12-5-3-9-24-12/h2,4,6-8,10,12H,3,5,9H2,1H3,(H,20,21)
• InChIKey: JBVJTLQZQYDXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 3-{1-methyl-5-[5-(oxolan-2-yl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 1-methyl-3-(3-pyridinyl)-5-[5-(tetrahydro-2-furanyl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.040864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7686346
• LogD (pH = 7.4): 2.711794
• Log P: 2.7894793
• 摩尔折射率: 117.2352 cm^3
• 极化性: 38.872204 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3